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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
TI2 TI2 '(2-SULFANYL-3-PHENYLPROPANOYL)-PHE-T' non-polymer 62 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TI2
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
TI2 OXT O OC -0.500 0.000 0.000 0.000
TI2 C3 C C 0.000 -0.440 -0.568 -1.024
TI2 O3 O OC -0.500 0.144 -1.577 -1.479
TI2 CA3 C CH1 0.000 -1.673 -0.040 -1.708
TI2 HA3 H H 0.000 -2.209 -0.869 -2.191
TI2 CB3 C CH2 0.000 -1.268 0.989 -2.766
TI2 HB31 H H 0.000 -0.616 0.515 -3.503
TI2 HB32 H H 0.000 -0.735 1.812 -2.286
TI2 CG3 C CR6 0.000 -2.501 1.518 -3.450
TI2 CD6 C CR16 0.000 -2.983 0.892 -4.585
TI2 HD6 H H 0.000 -2.470 0.025 -4.983
TI2 CE6 C CR16 0.000 -4.116 1.371 -5.211
TI2 HE6 H H 0.000 -4.499 0.874 -6.094
TI2 CZ3 C CR6 0.000 -4.765 2.489 -4.708
TI2 OH O OH1 0.000 -5.878 2.966 -5.325
TI2 HO H H 0.000 -5.621 3.616 -5.993
TI2 CE5 C CR16 0.000 -4.277 3.119 -3.573
TI2 HE5 H H 0.000 -4.782 3.992 -3.177
TI2 CD5 C CR16 0.000 -3.145 2.632 -2.947
TI2 HD5 H H 0.000 -2.762 3.124 -2.061
TI2 N3 N NH1 0.000 -2.547 0.597 -0.719
TI2 HN3 H H 0.000 -2.445 1.580 -0.513
TI2 C2 C C 0.000 -3.486 -0.131 -0.083
TI2 O2 O O 0.000 -3.608 -1.312 -0.329
TI2 CA2 C CH1 0.000 -4.385 0.523 0.935
TI2 HA2 H H 0.000 -4.955 1.332 0.456
TI2 CB2 C CH2 0.000 -3.535 1.100 2.069
TI2 HB21 H H 0.000 -2.842 1.841 1.663
TI2 HB22 H H 0.000 -2.969 0.296 2.545
TI2 CG2 C CR6 0.000 -4.432 1.754 3.086
TI2 CD4 C CR16 0.000 -4.756 3.093 2.964
TI2 HD4 H H 0.000 -4.362 3.672 2.138
TI2 CE4 C CR16 0.000 -5.583 3.691 3.895
TI2 HE4 H H 0.000 -5.841 4.738 3.796
TI2 CZ2 C CR16 0.000 -6.080 2.954 4.954
TI2 HZ2 H H 0.000 -6.726 3.424 5.685
TI2 CE3 C CR16 0.000 -5.753 1.617 5.079
TI2 HE3 H H 0.000 -6.142 1.039 5.908
TI2 CD3 C CR16 0.000 -4.929 1.017 4.145
TI2 HD3 H H 0.000 -4.672 -0.030 4.243
TI2 N2 N NH1 0.000 -5.312 -0.472 1.478
TI2 HN2 H H 0.000 -5.034 -1.441 1.536
TI2 C1 C C 0.000 -6.535 -0.095 1.899
TI2 O1 O O 0.000 -6.868 1.069 1.828
TI2 CA1 C CH1 0.000 -7.489 -1.117 2.459
TI2 HA1 H H 0.000 -7.299 -2.092 1.988
TI2 SG S SH1 0.000 -7.247 -1.254 4.251
TI2 HS H H 0.000 -7.478 -0.075 4.827
TI2 CB1 C CH2 0.000 -8.928 -0.686 2.170
TI2 HB11 H H 0.000 -9.072 -0.603 1.090
TI2 HB12 H H 0.000 -9.117 0.283 2.636
TI2 CG1 C CR6 0.000 -9.882 -1.709 2.729
TI2 CD2 C CR16 0.000 -10.294 -2.770 1.945
TI2 HD2 H H 0.000 -9.934 -2.863 0.928
TI2 CE2 C CR16 0.000 -11.165 -3.711 2.459
TI2 HE2 H H 0.000 -11.482 -4.547 1.848
TI2 CZ1 C CR16 0.000 -11.633 -3.586 3.755
TI2 HZ1 H H 0.000 -12.319 -4.321 4.156
TI2 CE1 C CR16 0.000 -11.224 -2.522 4.536
TI2 HE1 H H 0.000 -11.591 -2.424 5.550
TI2 CD1 C CR16 0.000 -10.349 -1.584 4.023
TI2 HD1 H H 0.000 -10.028 -0.751 4.636
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
TI2 OXT n/a C3 START
TI2 C3 OXT CA3 .
TI2 O3 C3 . .
TI2 CA3 C3 N3 .
TI2 HA3 CA3 . .
TI2 CB3 CA3 CG3 .
TI2 HB31 CB3 . .
TI2 HB32 CB3 . .
TI2 CG3 CB3 CD6 .
TI2 CD6 CG3 CE6 .
TI2 HD6 CD6 . .
TI2 CE6 CD6 CZ3 .
TI2 HE6 CE6 . .
TI2 CZ3 CE6 CE5 .
TI2 OH CZ3 HO .
TI2 HO OH . .
TI2 CE5 CZ3 CD5 .
TI2 HE5 CE5 . .
TI2 CD5 CE5 HD5 .
TI2 HD5 CD5 . .
TI2 N3 CA3 C2 .
TI2 HN3 N3 . .
TI2 C2 N3 CA2 .
TI2 O2 C2 . .
TI2 CA2 C2 N2 .
TI2 HA2 CA2 . .
TI2 CB2 CA2 CG2 .
TI2 HB21 CB2 . .
TI2 HB22 CB2 . .
TI2 CG2 CB2 CD4 .
TI2 CD4 CG2 CE4 .
TI2 HD4 CD4 . .
TI2 CE4 CD4 CZ2 .
TI2 HE4 CE4 . .
TI2 CZ2 CE4 CE3 .
TI2 HZ2 CZ2 . .
TI2 CE3 CZ2 CD3 .
TI2 HE3 CE3 . .
TI2 CD3 CE3 HD3 .
TI2 HD3 CD3 . .
TI2 N2 CA2 C1 .
TI2 HN2 N2 . .
TI2 C1 N2 CA1 .
TI2 O1 C1 . .
TI2 CA1 C1 CB1 .
TI2 HA1 CA1 . .
TI2 SG CA1 HS .
TI2 HS SG . .
TI2 CB1 CA1 CG1 .
TI2 HB11 CB1 . .
TI2 HB12 CB1 . .
TI2 CG1 CB1 CD2 .
TI2 CD2 CG1 CE2 .
TI2 HD2 CD2 . .
TI2 CE2 CD2 CZ1 .
TI2 HE2 CE2 . .
TI2 CZ1 CE2 CE1 .
TI2 HZ1 CZ1 . .
TI2 CE1 CZ1 CD1 .
TI2 HE1 CE1 . .
TI2 CD1 CE1 HD1 .
TI2 HD1 CD1 . END
TI2 CG1 CD1 . ADD
TI2 CG2 CD3 . ADD
TI2 CG3 CD5 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
TI2 SG CA1 single 1.790 0.020
TI2 HS SG single 1.330 0.020
TI2 CB1 CA1 single 1.524 0.020
TI2 CA1 C1 single 1.500 0.020
TI2 HA1 CA1 single 1.099 0.020
TI2 CG1 CB1 single 1.511 0.020
TI2 HB11 CB1 single 1.092 0.020
TI2 HB12 CB1 single 1.092 0.020
TI2 CG1 CD1 double 1.390 0.020
TI2 CD2 CG1 single 1.390 0.020
TI2 CD1 CE1 single 1.390 0.020
TI2 HD1 CD1 single 1.083 0.020
TI2 CE2 CD2 double 1.390 0.020
TI2 HD2 CD2 single 1.083 0.020
TI2 CE1 CZ1 double 1.390 0.020
TI2 HE1 CE1 single 1.083 0.020
TI2 CZ1 CE2 single 1.390 0.020
TI2 HE2 CE2 single 1.083 0.020
TI2 HZ1 CZ1 single 1.083 0.020
TI2 O1 C1 double 1.220 0.020
TI2 C1 N2 single 1.330 0.020
TI2 N2 CA2 single 1.450 0.020
TI2 HN2 N2 single 1.010 0.020
TI2 CB2 CA2 single 1.524 0.020
TI2 CA2 C2 single 1.500 0.020
TI2 HA2 CA2 single 1.099 0.020
TI2 CG2 CB2 single 1.511 0.020
TI2 HB21 CB2 single 1.092 0.020
TI2 HB22 CB2 single 1.092 0.020
TI2 CG2 CD3 double 1.390 0.020
TI2 CD4 CG2 single 1.390 0.020
TI2 CD3 CE3 single 1.390 0.020
TI2 HD3 CD3 single 1.083 0.020
TI2 CE4 CD4 double 1.390 0.020
TI2 HD4 CD4 single 1.083 0.020
TI2 CE3 CZ2 double 1.390 0.020
TI2 HE3 CE3 single 1.083 0.020
TI2 CZ2 CE4 single 1.390 0.020
TI2 HE4 CE4 single 1.083 0.020
TI2 HZ2 CZ2 single 1.083 0.020
TI2 O2 C2 double 1.220 0.020
TI2 C2 N3 single 1.330 0.020
TI2 N3 CA3 single 1.450 0.020
TI2 HN3 N3 single 1.010 0.020
TI2 CB3 CA3 single 1.524 0.020
TI2 CA3 C3 single 1.500 0.020
TI2 HA3 CA3 single 1.099 0.020
TI2 CG3 CB3 single 1.511 0.020
TI2 HB31 CB3 single 1.092 0.020
TI2 HB32 CB3 single 1.092 0.020
TI2 CG3 CD5 double 1.390 0.020
TI2 CD6 CG3 single 1.390 0.020
TI2 CD5 CE5 single 1.390 0.020
TI2 HD5 CD5 single 1.083 0.020
TI2 CE5 CZ3 double 1.390 0.020
TI2 HE5 CE5 single 1.083 0.020
TI2 CE6 CD6 double 1.390 0.020
TI2 HD6 CD6 single 1.083 0.020
TI2 CZ3 CE6 single 1.390 0.020
TI2 HE6 CE6 single 1.083 0.020
TI2 OH CZ3 single 1.362 0.020
TI2 HO OH single 0.967 0.020
TI2 O3 C3 deloc 1.250 0.020
TI2 C3 OXT deloc 1.250 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
TI2 OXT C3 O3 123.000 3.000
TI2 OXT C3 CA3 118.500 3.000
TI2 O3 C3 CA3 118.500 3.000
TI2 C3 CA3 HA3 108.810 3.000
TI2 C3 CA3 CB3 109.470 3.000
TI2 C3 CA3 N3 111.600 3.000
TI2 HA3 CA3 CB3 108.340 3.000
TI2 HA3 CA3 N3 108.550 3.000
TI2 CB3 CA3 N3 110.000 3.000
TI2 CA3 CB3 HB31 109.470 3.000
TI2 CA3 CB3 HB32 109.470 3.000
TI2 CA3 CB3 CG3 109.470 3.000
TI2 HB31 CB3 HB32 107.900 3.000
TI2 HB31 CB3 CG3 109.470 3.000
TI2 HB32 CB3 CG3 109.470 3.000
TI2 CB3 CG3 CD6 120.000 3.000
TI2 CB3 CG3 CD5 120.000 3.000
TI2 CD6 CG3 CD5 120.000 3.000
TI2 CG3 CD6 HD6 120.000 3.000
TI2 CG3 CD6 CE6 120.000 3.000
TI2 HD6 CD6 CE6 120.000 3.000
TI2 CD6 CE6 HE6 120.000 3.000
TI2 CD6 CE6 CZ3 120.000 3.000
TI2 HE6 CE6 CZ3 120.000 3.000
TI2 CE6 CZ3 OH 120.000 3.000
TI2 CE6 CZ3 CE5 120.000 3.000
TI2 OH CZ3 CE5 120.000 3.000
TI2 CZ3 OH HO 109.470 3.000
TI2 CZ3 CE5 HE5 120.000 3.000
TI2 CZ3 CE5 CD5 120.000 3.000
TI2 HE5 CE5 CD5 120.000 3.000
TI2 CE5 CD5 HD5 120.000 3.000
TI2 CE5 CD5 CG3 120.000 3.000
TI2 HD5 CD5 CG3 120.000 3.000
TI2 CA3 N3 HN3 118.500 3.000
TI2 CA3 N3 C2 121.500 3.000
TI2 HN3 N3 C2 120.000 3.000
TI2 N3 C2 O2 123.000 3.000
TI2 N3 C2 CA2 116.500 3.000
TI2 O2 C2 CA2 120.500 3.000
TI2 C2 CA2 HA2 108.810 3.000
TI2 C2 CA2 CB2 109.470 3.000
TI2 C2 CA2 N2 111.600 3.000
TI2 HA2 CA2 CB2 108.340 3.000
TI2 HA2 CA2 N2 108.550 3.000
TI2 CB2 CA2 N2 110.000 3.000
TI2 CA2 CB2 HB21 109.470 3.000
TI2 CA2 CB2 HB22 109.470 3.000
TI2 CA2 CB2 CG2 109.470 3.000
TI2 HB21 CB2 HB22 107.900 3.000
TI2 HB21 CB2 CG2 109.470 3.000
TI2 HB22 CB2 CG2 109.470 3.000
TI2 CB2 CG2 CD4 120.000 3.000
TI2 CB2 CG2 CD3 120.000 3.000
TI2 CD4 CG2 CD3 120.000 3.000
TI2 CG2 CD4 HD4 120.000 3.000
TI2 CG2 CD4 CE4 120.000 3.000
TI2 HD4 CD4 CE4 120.000 3.000
TI2 CD4 CE4 HE4 120.000 3.000
TI2 CD4 CE4 CZ2 120.000 3.000
TI2 HE4 CE4 CZ2 120.000 3.000
TI2 CE4 CZ2 HZ2 120.000 3.000
TI2 CE4 CZ2 CE3 120.000 3.000
TI2 HZ2 CZ2 CE3 120.000 3.000
TI2 CZ2 CE3 HE3 120.000 3.000
TI2 CZ2 CE3 CD3 120.000 3.000
TI2 HE3 CE3 CD3 120.000 3.000
TI2 CE3 CD3 HD3 120.000 3.000
TI2 CE3 CD3 CG2 120.000 3.000
TI2 HD3 CD3 CG2 120.000 3.000
TI2 CA2 N2 HN2 118.500 3.000
TI2 CA2 N2 C1 121.500 3.000
TI2 HN2 N2 C1 120.000 3.000
TI2 N2 C1 O1 123.000 3.000
TI2 N2 C1 CA1 116.500 3.000
TI2 O1 C1 CA1 120.500 3.000
TI2 C1 CA1 HA1 108.810 3.000
TI2 C1 CA1 SG 109.500 3.000
TI2 C1 CA1 CB1 109.470 3.000
TI2 HA1 CA1 SG 109.500 3.000
TI2 HA1 CA1 CB1 108.340 3.000
TI2 SG CA1 CB1 109.500 3.000
TI2 CA1 SG HS 109.500 3.000
TI2 CA1 CB1 HB11 109.470 3.000
TI2 CA1 CB1 HB12 109.470 3.000
TI2 CA1 CB1 CG1 109.470 3.000
TI2 HB11 CB1 HB12 107.900 3.000
TI2 HB11 CB1 CG1 109.470 3.000
TI2 HB12 CB1 CG1 109.470 3.000
TI2 CB1 CG1 CD2 120.000 3.000
TI2 CB1 CG1 CD1 120.000 3.000
TI2 CD2 CG1 CD1 120.000 3.000
TI2 CG1 CD2 HD2 120.000 3.000
TI2 CG1 CD2 CE2 120.000 3.000
TI2 HD2 CD2 CE2 120.000 3.000
TI2 CD2 CE2 HE2 120.000 3.000
TI2 CD2 CE2 CZ1 120.000 3.000
TI2 HE2 CE2 CZ1 120.000 3.000
TI2 CE2 CZ1 HZ1 120.000 3.000
TI2 CE2 CZ1 CE1 120.000 3.000
TI2 HZ1 CZ1 CE1 120.000 3.000
TI2 CZ1 CE1 HE1 120.000 3.000
TI2 CZ1 CE1 CD1 120.000 3.000
TI2 HE1 CE1 CD1 120.000 3.000
TI2 CE1 CD1 HD1 120.000 3.000
TI2 CE1 CD1 CG1 120.000 3.000
TI2 HD1 CD1 CG1 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
TI2 var_1 OXT C3 CA3 N3 -29.945 20.000 3
TI2 var_2 C3 CA3 CB3 CG3 180.000 20.000 3
TI2 var_3 CA3 CB3 CG3 CD6 -90.296 20.000 2
TI2 CONST_1 CB3 CG3 CD5 CE5 180.000 0.000 0
TI2 CONST_2 CB3 CG3 CD6 CE6 180.000 0.000 0
TI2 CONST_3 CG3 CD6 CE6 CZ3 0.000 0.000 0
TI2 CONST_4 CD6 CE6 CZ3 CE5 0.000 0.000 0
TI2 var_4 CE6 CZ3 OH HO -89.979 20.000 1
TI2 CONST_5 CE6 CZ3 CE5 CD5 0.000 0.000 0
TI2 CONST_6 CZ3 CE5 CD5 CG3 0.000 0.000 0
TI2 var_5 C3 CA3 N3 C2 -90.004 20.000 3
TI2 CONST_7 CA3 N3 C2 CA2 180.000 0.000 0
TI2 var_6 N3 C2 CA2 N2 179.976 20.000 3
TI2 var_7 C2 CA2 CB2 CG2 179.983 20.000 3
TI2 var_8 CA2 CB2 CG2 CD4 -90.208 20.000 2
TI2 CONST_8 CB2 CG2 CD3 CE3 180.000 0.000 0
TI2 CONST_9 CB2 CG2 CD4 CE4 180.000 0.000 0
TI2 CONST_10 CG2 CD4 CE4 CZ2 0.000 0.000 0
TI2 CONST_11 CD4 CE4 CZ2 CE3 0.000 0.000 0
TI2 CONST_12 CE4 CZ2 CE3 CD3 0.000 0.000 0
TI2 CONST_13 CZ2 CE3 CD3 CG2 0.000 0.000 0
TI2 var_9 C2 CA2 N2 C1 -150.028 20.000 3
TI2 CONST_14 CA2 N2 C1 CA1 180.000 0.000 0
TI2 var_10 N2 C1 CA1 CB1 -149.994 20.000 3
TI2 var_11 C1 CA1 SG HS 60.090 20.000 1
TI2 var_12 C1 CA1 CB1 CG1 179.951 20.000 3
TI2 var_13 CA1 CB1 CG1 CD2 -90.277 20.000 2
TI2 CONST_15 CB1 CG1 CD1 CE1 180.000 0.000 0
TI2 CONST_16 CB1 CG1 CD2 CE2 180.000 0.000 0
TI2 CONST_17 CG1 CD2 CE2 CZ1 0.000 0.000 0
TI2 CONST_18 CD2 CE2 CZ1 CE1 0.000 0.000 0
TI2 CONST_19 CE2 CZ1 CE1 CD1 0.000 0.000 0
TI2 CONST_20 CZ1 CE1 CD1 CG1 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TI2 chir_01 CA1 SG CB1 C1 negativ
TI2 chir_02 CA2 N2 CB2 C2 negativ
TI2 chir_03 CA3 N3 CB3 C3 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
TI2 plan-1 CG1 0.020
TI2 plan-1 CB1 0.020
TI2 plan-1 CD1 0.020
TI2 plan-1 CD2 0.020
TI2 plan-1 CE1 0.020
TI2 plan-1 CE2 0.020
TI2 plan-1 CZ1 0.020
TI2 plan-1 HD1 0.020
TI2 plan-1 HD2 0.020
TI2 plan-1 HE1 0.020
TI2 plan-1 HE2 0.020
TI2 plan-1 HZ1 0.020
TI2 plan-2 C1 0.020
TI2 plan-2 CA1 0.020
TI2 plan-2 O1 0.020
TI2 plan-2 N2 0.020
TI2 plan-2 HN2 0.020
TI2 plan-3 N2 0.020
TI2 plan-3 C1 0.020
TI2 plan-3 CA2 0.020
TI2 plan-3 HN2 0.020
TI2 plan-4 CG2 0.020
TI2 plan-4 CB2 0.020
TI2 plan-4 CD3 0.020
TI2 plan-4 CD4 0.020
TI2 plan-4 CE3 0.020
TI2 plan-4 CE4 0.020
TI2 plan-4 CZ2 0.020
TI2 plan-4 HD3 0.020
TI2 plan-4 HD4 0.020
TI2 plan-4 HE3 0.020
TI2 plan-4 HE4 0.020
TI2 plan-4 HZ2 0.020
TI2 plan-5 C2 0.020
TI2 plan-5 CA2 0.020
TI2 plan-5 O2 0.020
TI2 plan-5 N3 0.020
TI2 plan-5 HN3 0.020
TI2 plan-6 N3 0.020
TI2 plan-6 C2 0.020
TI2 plan-6 CA3 0.020
TI2 plan-6 HN3 0.020
TI2 plan-7 CG3 0.020
TI2 plan-7 CB3 0.020
TI2 plan-7 CD5 0.020
TI2 plan-7 CD6 0.020
TI2 plan-7 CE5 0.020
TI2 plan-7 CE6 0.020
TI2 plan-7 CZ3 0.020
TI2 plan-7 HD5 0.020
TI2 plan-7 HE5 0.020
TI2 plan-7 HD6 0.020
TI2 plan-7 HE6 0.020
TI2 plan-7 OH 0.020
TI2 plan-8 C3 0.020
TI2 plan-8 CA3 0.020
TI2 plan-8 O3 0.020
TI2 plan-8 OXT 0.020
# ------------------------------------------------------
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